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Molecule
Bisphenol A Diacetate
CAS: 10192-62-8 · C19H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10192-62-8
- Molecular Formula
- C19H20O4
- Molecular Mass
- 312.37 g/mol
Identifiers
CAS Registry Number
10192-62-8
SMILES
CC(=O)Oc1ccc(C(C)(C)c2ccc(OC(C)=O)cc2)cc1
InChI Key
NSNHONPMCQYMNT-UHFFFAOYSA-N
InChI
InChI=1S/C19H20O4/c1-13(20)22-17-9-5-15(6-10-17)19(3,4)16-7-11-18(12-8-16)23-14(2)21/h5-12H,1-4H3
Names and Synonyms
- Bisphenol A Diacetate Synonym
- Phenol, 4,4′-(1-methylethylidene)bis-, 1,1′-diacetate Synonym
- Phenol, 4,4′-isopropylidenedi-, diacetate Synonym
- Phenol, 4,4′-(1-methylethylidene)bis-, diacetate Synonym
- Bisphenol A diacetate Synonym
- 4,4′-Isopropylidenediphenol diacetate Synonym
- 2,2-Bis(4-acetoxyphenyl)propane Synonym
- 4,4′-Isopropylidenediphenyl diacetate Synonym
- [4-[2-(4-Acetyloxyphenyl)propan-2-yl]phenyl] acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.37 g/mol | CAS Common Chemistry |
| 312.365 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)C(C2=CC=C(OC(=O)C)C=C2)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H20O4/c1-13(20)22-17-9-5-15(6-10-17)19(3,4)16-7-11-18(12-8-16)23-14(2)21/h5-12H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NSNHONPMCQYMNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79.5-81.5 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Bisphenol A diacetate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 3.863100000000003 | RDKit |
| 3.8631 | RDKit | |
| Molar Refractivity | 87.63000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 312.13615912 g/mol | RDKit |
| Boiling Point | 213-215 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 312.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H20O4.
